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PUBCHEM-ZINC00680245

 MMsINC code: MMs02726363
Type: Neutral
Formula: C16H11ClF3N3O3
SMILES:   Clc1cc(cnc1OCc1oc(nn1)-c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C16H11ClF3N3O3/c1-24-11-4-2-9(3-5-11)14-23-22-13(26-14)8-25-15-12(17)6-10(7-21-15)16(18,19)20/h2-7H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.729 g/mol  logS: -5.89635  SlogP: 4.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337286  Sterimol/B1: 2.1343  Sterimol/B2: 3.42323  Sterimol/B3: 5.08337
  Sterimol/B4: 6.22388  Sterimol/L: 19.8654 
 
 Surface and Volume Properties
  Accessible surface: 613.459  Positive charged surface: 300.395  Negative charged surface: 313.064  Volume: 303.5
  Hydrophobic surface: 403.537  Hydrophilic surface: 209.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.